4-[[2-hydroxy-3-[(4-methoxyphenyl)sulfonylamino]propyl]amino]benzenecarboximidamide

C17H22N4O4S — CID 54196832

IUPAC4-[[2-hydroxy-3-[(4-methoxyphenyl)sulfonylamino]propyl]amino]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(NCC(O)CNS(=O)(=O)c2ccc(OC)cc2)cc1
InChIInChI=1S/C17H22N4O4S/c1-25-15-6-8-16(9-7-15)26(23,24)21-11-14(22)10-20-13-4-2-12(3-5-13)17(18)19/h2-9,14,20-22H,10-11H2,1H3,(H3,18,19)
InChIKeyPMKJYBMKYNTDMI-UHFFFAOYSA-N
MW378.45 g/mol
LogP0.73
Rot. Bonds9

About 4-[[2-hydroxy-3-[(4-methoxyphenyl)sulfonylamino]propyl]amino]benzenecarboximidamide

4-[[2-hydroxy-3-[(4-methoxyphenyl)sulfonylamino]propyl]amino]benzenecarboximidamide (PubChem CID 54196832) has the molecular formula C17H22N4O4S and a molecular weight of 378.45 g/mol. Its IUPAC name is 4-[[2-hydroxy-3-[(4-methoxyphenyl)sulfonylamino]propyl]amino]benzenecarboximidamide.

Molecular Properties

Compound Name4-[[2-hydroxy-3-[(4-methoxyphenyl)sulfonylamino]propyl]amino]benzenecarboximidamide
PubChem CID54196832
Molecular FormulaC17H22N4O4S
Molecular Weight378.45 g/mol
Exact Mass378.14
IUPAC Name4-[[2-hydroxy-3-[(4-methoxyphenyl)sulfonylamino]propyl]amino]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(NCC(O)CNS(=O)(=O)c2ccc(OC)cc2)cc1
InChIInChI=1S/C17H22N4O4S/c1-25-15-6-8-16(9-7-15)26(23,24)21-11-14(22)10-20-13-4-2-12(3-5-13)17(18)19/h2-9,14,20-22H,10-11H2,1H3,(H3,18,19)
InChIKeyPMKJYBMKYNTDMI-UHFFFAOYSA-N
XLogP0.73
TPSA137.53 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 50.73
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-hydroxy-3-[(4-methoxyphenyl)sulfonylamino]propyl]amino]benzenecarboximidamide?
The IUPAC name of 4-[[2-hydroxy-3-[(4-methoxyphenyl)sulfonylamino]propyl]amino]benzenecarboximidamide (CID 54196832) is 4-[[2-hydroxy-3-[(4-methoxyphenyl)sulfonylamino]propyl]amino]benzenecarboximidamide.
What is the SMILES notation for 4-[[2-hydroxy-3-[(4-methoxyphenyl)sulfonylamino]propyl]amino]benzenecarboximidamide?
The canonical SMILES for 4-[[2-hydroxy-3-[(4-methoxyphenyl)sulfonylamino]propyl]amino]benzenecarboximidamide is [H]/N=C(\N)c1ccc(NCC(O)CNS(=O)(=O)c2ccc(OC)cc2)cc1.
What is the InChIKey of 4-[[2-hydroxy-3-[(4-methoxyphenyl)sulfonylamino]propyl]amino]benzenecarboximidamide?
The InChIKey is PMKJYBMKYNTDMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O4S/c1-25-15-6-8-16(9-7-15)26(23,24)21-11-14(22)10-20-13-4-2-12(3-5-13)17(18)19/h2-9,14,20-22H,10-11H2,1H3,(H3,18,19).
What are the key properties of 4-[[2-hydroxy-3-[(4-methoxyphenyl)sulfonylamino]propyl]amino]benzenecarboximidamide?
4-[[2-hydroxy-3-[(4-methoxyphenyl)sulfonylamino]propyl]amino]benzenecarboximidamide has a molecular weight of 378.45 g/mol, XLogP of 0.73, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-hydroxy-3-[(4-methoxyphenyl)sulfonylamino]propyl]amino]benzenecarboximidamide is sourced from PubChem (CID 54196832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).